(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C22H26ClF3N2O4 — CID 158023275

IUPAC(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(OCc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1
InChIInChI=1S/C22H26ClF3N2O4/c23-19-10-16(22(24,25)26)2-1-14(19)12-31-18-3-6-27(7-4-18)21(30)28-8-5-20-15(11-28)9-17(29)13-32-20/h1-2,10,15,18,20H,3-9,11-13H2/t15-,20+/m1/s1
InChIKeyFGHQQNBVSBCBNI-QRWLVFNGSA-N
MW474.91 g/mol
LogP4.14
Rot. Bonds3

About (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158023275) has the molecular formula C22H26ClF3N2O4 and a molecular weight of 474.91 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158023275
Molecular FormulaC22H26ClF3N2O4
Molecular Weight474.91 g/mol
Exact Mass474.15
IUPAC Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(OCc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1
InChIInChI=1S/C22H26ClF3N2O4/c23-19-10-16(22(24,25)26)2-1-14(19)12-31-18-3-6-27(7-4-18)21(30)28-8-5-20-15(11-28)9-17(29)13-32-20/h1-2,10,15,18,20H,3-9,11-13H2/t15-,20+/m1/s1
InChIKeyFGHQQNBVSBCBNI-QRWLVFNGSA-N
XLogP4.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158023275) is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(OCc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is FGHQQNBVSBCBNI-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H26ClF3N2O4/c23-19-10-16(22(24,25)26)2-1-14(19)12-31-18-3-6-27(7-4-18)21(30)28-8-5-20-15(11-28)9-17(29)13-32-20/h1-2,10,15,18,20H,3-9,11-13H2/t15-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 474.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).